GENERAL INFO

Title: 000183351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -416.616371316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6217 2.5919 0.4839 2.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8101 -48.3974 -45.2115 2.0581 -0.7621 -2.1317

JOB |

Energies

Energy Value Units
SCF Done: -416.616380315 Eh
Zero-point correction 0.127863 Eh
Thermal correction to Energy 0.136092 Eh
Thermal correction to Enthalpy 0.137036 Eh
Thermal correction to Gibbs Free Energy 0.095306 Eh
Sum of electronic and zero-point Energies -416.488518 Eh
Sum of electronic and thermal Energies -416.480288 Eh
Sum of electronic and thermal Enthalpies -416.479344 Eh
Sum of electronic and thermal Free Energies -416.521074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8654 2.5669 -0.0382 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0956 -49.0607 -44.6581 -1.7389 -1.2815 1.1295

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